N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide

C29H43N5O3 — CID 22245717

IUPACN-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide
SMILESCc1cc(OCC(=O)N(C)C2CCN(CC(=O)Nc3c(C)c(C)c(N)c(C)c3C)CC2)c(C)c(C)c1N
InChIInChI=1S/C29H43N5O3/c1-16-13-24(17(2)18(3)27(16)30)37-15-26(36)33(8)23-9-11-34(12-10-23)14-25(35)32-29-21(6)19(4)28(31)20(5)22(29)7/h13,23H,9-12,14-15,30-31H2,1-8H3,(H,32,35)
InChIKeyDFBMUAJMAKAIFP-UHFFFAOYSA-N
MW509.70 g/mol
LogP3.95
Rot. Bonds7

About N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide

N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide (PubChem CID 22245717) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide
PubChem CID22245717
Molecular FormulaC29H43N5O3
Molecular Weight509.70 g/mol
Exact Mass509.34
IUPAC NameN-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide
SMILESCc1cc(OCC(=O)N(C)C2CCN(CC(=O)Nc3c(C)c(C)c(N)c(C)c3C)CC2)c(C)c(C)c1N
InChIInChI=1S/C29H43N5O3/c1-16-13-24(17(2)18(3)27(16)30)37-15-26(36)33(8)23-9-11-34(12-10-23)14-25(35)32-29-21(6)19(4)28(31)20(5)22(29)7/h13,23H,9-12,14-15,30-31H2,1-8H3,(H,32,35)
InChIKeyDFBMUAJMAKAIFP-UHFFFAOYSA-N
XLogP3.95
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide?
The IUPAC name of N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide (CID 22245717) is N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide.
What is the SMILES notation for N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide?
The canonical SMILES for N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide is Cc1cc(OCC(=O)N(C)C2CCN(CC(=O)Nc3c(C)c(C)c(N)c(C)c3C)CC2)c(C)c(C)c1N.
What is the InChIKey of N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide?
The InChIKey is DFBMUAJMAKAIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-16-13-24(17(2)18(3)27(16)30)37-15-26(36)33(8)23-9-11-34(12-10-23)14-25(35)32-29-21(6)19(4)28(31)20(5)22(29)7/h13,23H,9-12,14-15,30-31H2,1-8H3,(H,32,35).
What are the key properties of N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide?
N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide has a molecular weight of 509.70 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide is sourced from PubChem (CID 22245717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).